Theoretical determination of structural parameters for s-triazine and some derivatives. Comparison between ab initio and semi-empirical calculations
- 1 June 1993
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 208 (5-6) , 511-516
- https://doi.org/10.1016/0009-2614(93)87181-2
Abstract
No abstract availableKeywords
This publication has 10 references indexed in Scilit:
- Importance of correlation-gradient geometry optimization for molecular conformational analysesJournal of the American Chemical Society, 1992
- Conformational potential energy surface of glycine: a theoretical studyJournal of the American Chemical Society, 1991
- Azines. Effect of basis set on calculated vibrational frequencies, infrared intensities and Raman intensitiesJournal of Molecular Structure, 1990
- Theoretical studies of conjugated systems containing CC and CN fragments and their alkyl and amino derivativesJournal of Computational Chemistry, 1988
- Extension of AM1 to the halogensJournal of Molecular Structure: THEOCHEM, 1988
- Relevance of the photosynthetic reaction center from purple bacteria to the structure of photosystem IIBiochemistry, 1988
- Electronic and structural properties of borazine and related moleculesChemical Physics Letters, 1984
- The structure of some nitrogen heteroaromaticsJournal of Molecular Structure: THEOCHEM, 1982
- HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: VII. ROTATIONAL SPECTRA OF s-TRIAZINE AND s-TRIAZINE-d3Canadian Journal of Physics, 1956
- The crystal and molecular structure of s-triazineActa Crystallographica, 1955